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| SMILES: | S=C1N=CNc2n(cnc12)C1OC(COC(=O)N)C(O)C1[O-] |
| InChI: | InChI=1/C11H12N5O5S/c12-11(19)20-1-4-6(17)7(18)10(21-4)16-3-15-5-8(16)13-2-14-9(5)22/h2-4,6-7,10,17H,1H2,(H2,12,19)(H,13,14,22)/q-1/t4-,6+,7+,10-/m0/s1 |
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Potential Energy Epot(MMFF94)=38.2105 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.313 g/mol | logS: -2.49745 | SlogP: -0.7394 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0926432 | Sterimol/B1: 2.97715 | Sterimol/B2: 4.34738 | Sterimol/B3: 4.40027 | |||
| Sterimol/B4: 6.23503 | Sterimol/L: 14.6793 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 503.6 | Positive charged surface: 297.572 | Negative charged surface: 206.028 | Volume: 257.25 | |||
| Hydrophobic surface: 175.678 | Hydrophilic surface: 327.922 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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